bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride

C35H76Cl3N3O6 — CID 160559917

IUPACbis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride
SMILESCCC(C)(C)C(=O)OCCC[N+](C)(C)C.CCC(C)(C)C(=O)OCCC[N+](C)(C)C.CCC(C)C(=O)OCCC[N+](C)(C)C.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/2C12H26NO2.C11H24NO2.3ClH/c2*1-7-12(2,3)11(14)15-10-8-9-13(4,5)6;1-6-10(2)11(13)14-9-7-8-12(3,4)5;;;/h2*7-10H2,1-6H3;10H,6-9H2,1-5H3;3*1H/q3*+1;;;/p-3
InChIKeyDDQGPZIOCUOQJH-UHFFFAOYSA-K
MW741.37 g/mol
LogP-3.19
Rot. Bonds18

About bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride

bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride (PubChem CID 160559917) has the molecular formula C35H76Cl3N3O6 and a molecular weight of 741.37 g/mol. Its IUPAC name is bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride.

Molecular Properties

Compound Namebis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride
PubChem CID160559917
Molecular FormulaC35H76Cl3N3O6
Molecular Weight741.37 g/mol
Exact Mass739.48
IUPAC Namebis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride
SMILESCCC(C)(C)C(=O)OCCC[N+](C)(C)C.CCC(C)(C)C(=O)OCCC[N+](C)(C)C.CCC(C)C(=O)OCCC[N+](C)(C)C.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/2C12H26NO2.C11H24NO2.3ClH/c2*1-7-12(2,3)11(14)15-10-8-9-13(4,5)6;1-6-10(2)11(13)14-9-7-8-12(3,4)5;;;/h2*7-10H2,1-6H3;10H,6-9H2,1-5H3;3*1H/q3*+1;;;/p-3
InChIKeyDDQGPZIOCUOQJH-UHFFFAOYSA-K
XLogP-3.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.37
LogP ≤ 5-3.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium
CID 20764960
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate
CID 123520350
3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate
CID 176647892
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate
CID 91120306
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
tridecyl 2,2-dimethylbutanoate
CID 59651442
butyl 2-methylbutanoate;2-(2-methoxyethoxy)ethyl 2,2-dimethylbutanoate;bis(octyl 2,2-dimethylbutanoate);bis(propyl 2,2-dimethylbutanoate);propyl 2-methylbutanoate;pentakis(N,N,2-trimethylbutanamide)
CID 158422927
tris(3,4-diethyl-1,1-dimethylpyrrolidin-1-ium);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;tetrakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);tris(2-hydroxyethyl 2-methylbutanoate);methane;bis(2-methylbutanamide);heptakis(2-methylbutanoic acid);tetrachloride
CID 158734136
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927

Frequently Asked Questions

What is the IUPAC name of bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride?
The IUPAC name of bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride (CID 160559917) is bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride.
What is the SMILES notation for bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride?
The canonical SMILES for bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride is CCC(C)(C)C(=O)OCCC[N+](C)(C)C.CCC(C)(C)C(=O)OCCC[N+](C)(C)C.CCC(C)C(=O)OCCC[N+](C)(C)C.[Cl-].[Cl-].[Cl-].
What is the InChIKey of bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride?
The InChIKey is DDQGPZIOCUOQJH-UHFFFAOYSA-K. The full InChI is InChI=1S/2C12H26NO2.C11H24NO2.3ClH/c2*1-7-12(2,3)11(14)15-10-8-9-13(4,5)6;1-6-10(2)11(13)14-9-7-8-12(3,4)5;;;/h2*7-10H2,1-6H3;10H,6-9H2,1-5H3;3*1H/q3*+1;;;/p-3.
What are the key properties of bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride?
bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride has a molecular weight of 741.37 g/mol, XLogP of -3.19, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride is sourced from PubChem (CID 160559917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).